3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

C18H27N3O — CID 115055880

IUPAC3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(Cc1ccccc1C1(N)CC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H27N3O/c1-14(17(22)21-11-9-20(2)10-12-21)13-15-5-3-4-6-16(15)18(19)7-8-18/h3-6,14H,7-13,19H2,1-2H3
InChIKeyYSKMVRKPPWEBIT-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.59
Rot. Bonds4

About 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 115055880) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID115055880
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCC(Cc1ccccc1C1(N)CC1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C18H27N3O/c1-14(17(22)21-11-9-20(2)10-12-21)13-15-5-3-4-6-16(15)18(19)7-8-18/h3-6,14H,7-13,19H2,1-2H3
InChIKeyYSKMVRKPPWEBIT-UHFFFAOYSA-N
XLogP1.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 115055880) is 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is CC(Cc1ccccc1C1(N)CC1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is YSKMVRKPPWEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-14(17(22)21-11-9-20(2)10-12-21)13-15-5-3-4-6-16(15)18(19)7-8-18/h3-6,14H,7-13,19H2,1-2H3.
What are the key properties of 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 301.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-aminocyclopropyl)phenyl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 115055880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).